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CAS 115065-79-7 2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester molecular structure lightbox
CAS RN: 115065-79-7

2-[2-[[(Phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic acid 5-(3-methyl-2-butenyl) ester

  • Product code: SSC-014809
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115065-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

115065-79-7 / (E)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid

(2Z)-2-(2-(((benzyloxy)carbonyl)amino)-1,3-thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic acid | (2Z)-2-(2-{[(BENZYLOXY)CARBONYL]AMINO}-1,3-THIAZOL-4-YL)-5-[(3-METHYLBUT-2-EN-1-YL)OXY]-5-OXOPENT-2-ENOIC ACID | RefChem:399094

Standard CAS: 115065-79-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115065-79-7
Multi CAS
Yes
Molecular Formula
C21H22N2O6S
Molecular Weight
430.500000
Exact Mass
430.119858
SMILES
CC(=CCOC(=O)C/C=C(\C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)/C(=O)O)C
InChI
InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
InChIKey
QSJNRPJXKFDFPH-LZYBPNLTSA-N
Synonyms
(2Z)-2-(2-(((benzyloxy)carbonyl)amino)-1,3-thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic acid (2Z)-2-(2-{[(BENZYLOXY)CARBONYL]AMINO}-1,3-THIAZOL-4-YL)-5-[(3-METHYLBUT-2-EN-1-YL)OXY]-5-OXOPENT-2-ENOIC ACID RefChem:399094 889-755-2 2-(2-(((Benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic acid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
112.98
TPSA
114.82

LogP / Solubility

WLOGP
4.26
MLOGP
3.78
XLogP3
3.6
Consensus LogP
3.88
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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